We will derive the Schrödinger Eq. for one quantum mechanical particle (electron) in one dimension. Over the next few weeks, we will learn how to solve the Schrödinger Eq. rigorously for model systems and for atoms. There will not be sufficient time to give a detailed description of the quantum mechanical treatment of molecules. However, the laboratory sessions will immediately start with techniques for calculating molecular structure and properties. There are many software programs available which one can use as a "black box" to carry out various types of quantum mechanical calculations without being an expert in the field. We will use the Spartan program from Wavefunction, Inc. The program allows graphical input of molecular structure, menu-driven input to quantum chemistry calculational programs, and graphical analysis of molecular properties. However, the difficulty lies in knowing what type of quantum mechanical model (or approximation) is appropriate for the system under study and in interpreting the results. For that reason, we will survey the semi-empirical, ab initio, and molecular mechanics techniques used by the software package to calculate molecular structure and properties. The recommended Additional Readings should help clarify the strengths and weaknesses of each of these techniques. Each student will formulate and carry out a short research project using Spartan. An important part of this exercise will be in choosing a molecular orbital technique appropriate to the project.

Syllabus

Lecture Notes

Additional Notes

Additional Readings

Problem Set Assignments

Problem Set Answers

How to Prepare the Project

Spartan